N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide

C9H13BrN2O2S — CID 86780578

IUPACN-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCCN
InChIInChI=1S/C9H13BrN2O2S/c1-7-8(10)3-2-4-9(7)15(13,14)12-6-5-11/h2-4,12H,5-6,11H2,1H3
InChIKeyBCDNCIHEUYQTNH-UHFFFAOYSA-N
MW293.19 g/mol
LogP0.99
Rot. Bonds4

About N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide

N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide (PubChem CID 86780578) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide
PubChem CID86780578
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC NameN-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCCN
InChIInChI=1S/C9H13BrN2O2S/c1-7-8(10)3-2-4-9(7)15(13,14)12-6-5-11/h2-4,12H,5-6,11H2,1H3
InChIKeyBCDNCIHEUYQTNH-UHFFFAOYSA-N
XLogP0.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide (CID 86780578) is N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide is Cc1c(Br)cccc1S(=O)(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide?
The InChIKey is BCDNCIHEUYQTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-7-8(10)3-2-4-9(7)15(13,14)12-6-5-11/h2-4,12H,5-6,11H2,1H3.
What are the key properties of N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide?
N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide has a molecular weight of 293.19 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide is sourced from PubChem (CID 86780578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).